Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening

Feng Zheng; Yang Sun; Renhai Wang; Yimei Fang; Feng Zhang; Shunqing Wu; Qiubao Lin; Cai-Zhuang Wang; Vladimir Antropov; Kai-Ming Ho

doi:10.1039/d3cp03844k

Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening

Phys Chem Chem Phys. 2023 Dec 6;25(47):32594-32601. doi: 10.1039/d3cp03844k.

Authors

Feng Zheng^{1

2}, Yang Sun², Renhai Wang³, Yimei Fang², Feng Zhang^{4

5}, Shunqing Wu², Qiubao Lin¹, Cai-Zhuang Wang^{4

5}, Vladimir Antropov^{4

5}, Kai-Ming Ho⁴

Affiliations

¹ School of Science, Jimei University, Xiamen 361021, China. lqb@jmu.edu.cn.
² Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen University, Xiamen 361005, China. yangsun@xmu.edu.cn.
³ School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China.
⁴ Department of Physics, Iowa State University, Ames, Iowa 50011, USA.
⁵ Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011, USA.

PMID: 38009068
DOI: 10.1039/d3cp03844k

Abstract

Boron-carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB₃C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron-phonon interaction, we found that ternary compounds like CaB₃C, SrB₃C, TiB₃C, and VB₃C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a T_c of <31 K at moderate pressures. Our study demonstrates that fast screening of superconductivity by calculating zone-center electron-phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.